@MOLECULE 72201073 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 3.7126 0.6341 -3.5424 O.3 1 noname -0.2740 2 N1 4.2166 3.6019 -5.6696 N.3 1 noname -0.3070 3 C1 -0.2945 -1.5351 -0.2328 C.2 1 noname -0.0331 4 C2 0.6156 -0.9065 -1.1447 C.2 1 noname -0.0513 5 C3 4.5669 2.3475 -5.0054 C.3 1 noname 0.0217 6 C4 3.3723 1.8525 -4.1876 C.3 1 noname 0.0661 7 C5 -1.2950 -0.7779 0.5143 C.2 1 noname -0.0403 8 C6 2.6514 0.1944 -2.8159 C.2 1 noname 0.0029 9 C7 1.5062 0.1042 -0.6524 C.2 1 noname -0.0358 10 C8 0.7103 -1.2682 -2.5261 C.2 1 noname -0.0358 11 C9 -0.1553 -2.8878 -0.0672 C.2 1 noname -0.0331 12 C10 2.5463 0.6191 -1.4718 C.2 1 noname -0.0257 13 C11 1.7035 -0.7042 -3.3694 C.2 1 noname -0.0257 14 C12 0.6544 -3.8791 -0.6632 C.2 1 noname -0.0443 15 C13 -2.2003 -1.4090 1.4545 C.2 1 noname -0.0464 16 C14 -1.4219 0.6687 0.3787 C.2 1 noname -0.0464 17 C15 5.3580 4.0749 -6.4511 C.3 1 noname -0.0135 18 C16 3.0760 3.3813 -6.5573 C.3 1 noname -0.0135 19 C17 -3.1042 -0.6648 2.2830 C.2 1 noname -0.0573 20 C18 -2.3047 1.4455 1.1887 C.2 1 noname -0.0573 21 C19 -0.0081 -5.1277 -0.9494 C.2 1 noname -0.0501 22 C20 2.0320 -3.6899 -1.0668 C.2 1 noname -0.0501 23 C21 -3.1151 0.7574 2.1479 C.2 1 noname -0.0595 24 C22 0.6637 -6.1301 -1.7192 C.2 1 noname -0.0587 25 C23 2.7141 -4.6981 -1.8079 C.2 1 noname -0.0587 26 C24 2.0128 -5.9034 -2.1321 C.2 1 noname -0.0613 27 H1 4.8288 1.6004 -5.7547 H 1 noname 0.0454 28 H2 5.4172 2.5119 -4.3436 H 1 noname 0.0454 29 H3 2.5220 1.6880 -4.8494 H 1 noname 0.0585 30 H4 3.1104 2.5995 -3.4383 H 1 noname 0.0585 31 H5 1.4138 0.4394 0.3088 H 1 noname 0.0630 32 H6 0.0717 -1.9646 -2.9326 H 1 noname 0.0630 33 H7 -0.7589 -3.2528 0.6274 H 1 noname 0.0635 34 H8 3.2132 1.2913 -1.0924 H 1 noname 0.0650 35 H9 1.7350 -0.9421 -4.3607 H 1 noname 0.0650 36 H10 -2.1942 -2.4262 1.5300 H 1 noname 0.0629 37 H11 -0.8566 1.1453 -0.3239 H 1 noname 0.0629 38 H12 5.0968 5.0101 -6.9463 H 1 noname 0.0394 39 H13 5.6200 3.3278 -7.2004 H 1 noname 0.0394 40 H14 2.8148 4.3165 -7.0525 H 1 noname 0.0394 41 H15 2.2250 3.0287 -5.9747 H 1 noname 0.0394 42 H16 3.3380 2.6342 -7.3066 H 1 noname 0.0394 43 H17 6.2084 4.2393 -5.7893 H 1 noname 0.0394 44 H18 -3.7190 -1.1356 2.9469 H 1 noname 0.0622 45 H19 -2.3564 2.4591 1.0872 H 1 noname 0.0622 46 H20 -0.9530 -5.2960 -0.6041 H 1 noname 0.0628 47 H21 2.5181 -2.8282 -0.8187 H 1 noname 0.0628 48 H22 -3.7233 1.3034 2.7581 H 1 noname 0.0622 49 H23 0.1855 -6.9955 -1.9699 H 1 noname 0.0622 50 H24 3.6817 -4.5638 -2.1013 H 1 noname 0.0622 51 H25 2.4911 -6.6227 -2.6746 H 1 noname 0.0622 @BOND 1 1 6 1 2 1 8 1 3 2 5 1 4 2 17 1 5 2 18 1 6 3 4 1 7 3 7 1 8 3 11 2 9 4 9 2 10 4 10 1 11 5 6 1 12 5 27 1 13 5 28 1 14 6 29 1 15 6 30 1 16 7 15 2 17 7 16 1 18 8 12 2 19 8 13 1 20 9 12 1 21 9 31 1 22 10 13 2 23 10 32 1 24 11 14 1 25 11 33 1 26 12 34 1 27 13 35 1 28 14 21 2 29 14 22 1 30 15 19 1 31 15 36 1 32 16 20 2 33 16 37 1 34 17 38 1 35 17 39 1 36 17 43 1 37 18 40 1 38 18 41 1 39 18 42 1 40 19 23 2 41 19 44 1 42 20 23 1 43 20 45 1 44 21 24 1 45 21 46 1 46 22 25 2 47 22 47 1 48 23 48 1 49 24 26 2 50 24 49 1 51 25 26 1 52 25 50 1 53 26 51 1 @SUBSTRUCTURE 1 noname 1